3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane

C13H26O2 — CID 141426039

IUPAC3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane
SMILESCC(CC(C)(C)C)CC1(C(C)(C)C)OO1
InChIInChI=1S/C13H26O2/c1-10(8-11(2,3)4)9-13(14-15-13)12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyGRSVVDNQKSWJOX-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.15
Rot. Bonds3

About 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane

3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane (PubChem CID 141426039) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane.

Molecular Properties

Compound Name3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane
PubChem CID141426039
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane
SMILESCC(CC(C)(C)C)CC1(C(C)(C)C)OO1
InChIInChI=1S/C13H26O2/c1-10(8-11(2,3)4)9-13(14-15-13)12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyGRSVVDNQKSWJOX-UHFFFAOYSA-N
XLogP4.15
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane?
The IUPAC name of 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane (CID 141426039) is 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane.
What is the SMILES notation for 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane?
The canonical SMILES for 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane is CC(CC(C)(C)C)CC1(C(C)(C)C)OO1.
What is the InChIKey of 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane?
The InChIKey is GRSVVDNQKSWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-10(8-11(2,3)4)9-13(14-15-13)12(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane?
3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane has a molecular weight of 214.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane is sourced from PubChem (CID 141426039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).